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Geometry for C3H8 (Propane) 1A1 C2V

1910171554
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 INChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N

PBEPBE/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5874   0.0000 0.5874 0.0000
C2 0.0000 1.2775 -0.2598   1.2775 -0.2598 0.0000
C3 0.0000 -1.2775 -0.2598   -1.2775 -0.2598 0.0000
H4 0.8822 0.0000 1.2536   0.0000 1.2536 0.8822
H5 -0.8822 0.0000 1.2536   0.0000 1.2536 -0.8822
H6 0.0000 2.1838 0.3677   2.1838 0.3677 0.0000
H7 0.0000 -2.1838 0.3677   -2.1838 0.3677 0.0000
H8 0.8891 1.3222 -0.9122   1.3222 -0.9122 0.8891
H9 -0.8891 1.3222 -0.9122   1.3222 -0.9122 -0.8891
H10 -0.8891 -1.3222 -0.9122   -1.3222 -0.9122 -0.8891
H11 0.8891 -1.3222 -0.9122   -1.3222 -0.9122 0.8891
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1 1.5329 1.5329 1.1055 1.1055 2.1949 2.1949 2.1880 2.1880 2.1880 2.1880
C2 1.5329 2.5550 2.1681 2.1681 1.1024 3.5178 1.1036 1.1036 2.8239 2.8239
C3 1.5329 2.5550 2.1681 2.1681 3.5178 1.1024 2.8239 2.8239 1.1036 1.1036
H4 1.1055 2.1681 2.1681 1.7644 2.5164 2.5164 2.5375 3.0946 3.0946 2.5375
H5 1.1055 2.1681 2.1681 1.7644 2.5164 2.5164 3.0946 2.5375 2.5375 3.0946
H6 2.1949 1.1024 3.5178 2.5164 2.5164 4.3677 1.7808 1.7808 3.8368 3.8368
H7 2.1949 3.5178 1.1024 2.5164 2.5164 4.3677 3.8368 3.8368 1.7808 1.7808
H8 2.1880 1.1036 2.8239 2.5375 3.0946 1.7808 3.8368 1.7782 3.1866 2.6443
H9 2.1880 1.1036 2.8239 3.0946 2.5375 1.7808 3.8368 1.7782 2.6443 3.1866
H10 2.1880 2.8239 1.1036 3.0946 2.5375 3.8368 1.7808 3.1866 2.6443 1.7782
H11 2.1880 2.8239 1.1036 2.5375 3.0946 3.8368 1.7808 2.6443 3.1866 1.7782
Maximum atom distance is 4.3677Å between atoms H6 and H7.
picture of Propane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 112.897
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 111.749 C1 C2 H8 111.125
C1 C2 H9 111.125 C1 C3 H7 111.749
C1 C3 H10 111.125 C1 C3 H11 111.125
C2 C1 H4 109.455 C2 C1 H5 109.455
C3 C1 H4 109.455 C3 C1 H5 109.455
H4 C1 H5 105.884 H6 C2 H8 107.652
H6 C2 H9 107.652 H7 C3 H10 107.652
H7 C3 H11 107.652 H8 C2 H9 107.333
H10 C3 H11 107.333

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.